HMDB0289043 RDKit 3D PC(PGJ2/DiMe(11,5)) 147148 0 0 0 0 0 0 0 0999 V2000 3.8700 -6.0908 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -5.2448 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -5.8237 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -6.9604 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -8.2270 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -8.7914 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -8.7862 1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -9.3988 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -9.5593 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -8.8467 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -7.3806 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -6.8365 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -5.3242 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -4.5971 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -4.9308 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -4.1534 -3.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -4.5596 -3.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -3.7133 -4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -2.2790 -3.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -1.7305 -3.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -1.4661 -4.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -0.0852 -3.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3570 -0.0073 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 1.2586 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 1.2755 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.1807 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 2.4812 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 2.0646 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 3.2113 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 2.6922 4.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 2.8688 4.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 3.6402 4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 4.8283 5.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3773 5.4987 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 5.1238 5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 4.1935 6.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 3.3648 6.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 4.4543 6.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6581 5.5364 7.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 6.7569 7.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 7.7910 8.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1132 9.0485 7.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 7.6552 9.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6413 7.7187 8.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 9.0102 8.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8109 10.1779 8.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 11.4652 8.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.8617 -4.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 0.8176 -5.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 1.8844 -6.9265 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3548 1.1089 -8.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 2.9511 -6.2275 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3356 2.7701 -7.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.1166 -8.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 2.8371 -9.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 3.0289 -8.9279 N 0 0 0 0 0 4 0 0 0 0 0 0 4.8580 3.9598 -7.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 1.7992 -8.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 3.6513 -9.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -9.8447 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -10.5917 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -9.4646 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -9.7263 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -5.4140 3.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -6.8455 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -6.4734 3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -4.3851 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -4.6715 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 -4.9863 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -6.1167 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 -7.1570 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -6.6568 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -8.1880 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -8.9659 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -9.2943 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -10.6693 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -9.1219 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -9.2934 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -7.0411 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -6.8444 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -7.2347 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -7.1368 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -5.1327 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -4.9947 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -3.4844 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -4.7569 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -6.0088 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -4.7488 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -3.0658 -2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -4.2498 -4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -4.5227 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -5.6186 -3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -4.1181 -4.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -3.8372 -5.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 0.1162 -3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -0.7089 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -0.3618 -2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 3.0440 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 3.1645 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 1.4530 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 1.3795 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 3.7580 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 3.8509 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 2.0770 4.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 2.3945 5.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 4.0197 3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7562 2.9451 4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3166 5.4654 5.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 6.1924 3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5213 5.4362 4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 3.5645 6.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 5.2846 8.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 7.0287 6.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 7.6523 8.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 9.6467 8.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 6.6872 9.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 8.4379 10.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 7.5271 9.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 6.8558 8.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0479 8.9788 7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3349 9.1839 7.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 10.1978 9.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5689 10.0149 9.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2319 11.6053 8.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7584 11.4148 7.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 12.3360 8.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 0.5804 -5.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 1.8822 -4.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 1.9897 -9.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 1.0869 -8.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 2.2908 -10.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 3.8532 -9.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5676 3.4888 -6.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 4.4527 -7.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 4.6991 -8.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 1.4376 -7.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 1.0305 -9.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 2.0046 -8.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 3.4224 -9.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 4.7360 -9.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.1080 -10.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 -9.9664 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -11.4772 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -10.9949 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -10.7445 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -8.9576 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -9.6725 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 22 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 56 59 1 0 8 60 2 0 60 61 1 0 60 62 1 0 62 63 1 0 62 6 2 0 38 33 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 22 95 1 1 23 96 1 0 23 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 1 34109 1 0 35110 1 0 38111 1 1 39112 1 0 40113 1 0 41114 1 1 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 54129 1 0 54130 1 0 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 58136 1 0 58137 1 0 58138 1 0 59139 1 0 59140 1 0 59141 1 0 61142 1 0 61143 1 0 61144 1 0 63145 1 0 63146 1 0 63147 1 0 M CHG 2 52 -1 56 1 M END